GENERAL INFO

Title: 000226955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143589
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -734.284814805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4359 -2.6805 -0.1188 2.7183

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6020 -106.2827 -105.1109 6.9954 -0.2542 0.1409

JOB |

Energies

Energy Value Units
SCF Done: -734.284849113 Eh
Zero-point correction 0.334340 Eh
Thermal correction to Energy 0.353664 Eh
Thermal correction to Enthalpy 0.354608 Eh
Thermal correction to Gibbs Free Energy 0.282255 Eh
Sum of electronic and zero-point Energies -733.950510 Eh
Sum of electronic and thermal Energies -733.931185 Eh
Sum of electronic and thermal Enthalpies -733.930241 Eh
Sum of electronic and thermal Free Energies -734.002594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4249 2.6850 -0.0090 2.7184

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7832 -106.4940 -105.1283 -7.6708 0.5823 0.2720

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